[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C25H24Cl2N2O7S — CID 126337133

IUPAC[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H24Cl2N2O7S/c1-4-11-35-21-10-5-17(14-22(21)33-2)25(30)29-28-15-16-12-20(27)24(23(13-16)34-3)36-37(31,32)19-8-6-18(26)7-9-19/h5-10,12-15H,4,11H2,1-3H3,(H,29,30)/b28-15+
InChIKeyCBDAZKRDAUUFPO-RWPZCVJISA-N
MW567.45 g/mol
LogP5.33
Rot. Bonds11

About [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126337133) has the molecular formula C25H24Cl2N2O7S and a molecular weight of 567.45 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126337133
Molecular FormulaC25H24Cl2N2O7S
Molecular Weight567.45 g/mol
Exact Mass566.07
IUPAC Name[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H24Cl2N2O7S/c1-4-11-35-21-10-5-17(14-22(21)33-2)25(30)29-28-15-16-12-20(27)24(23(13-16)34-3)36-37(31,32)19-8-6-18(26)7-9-19/h5-10,12-15H,4,11H2,1-3H3,(H,29,30)/b28-15+
InChIKeyCBDAZKRDAUUFPO-RWPZCVJISA-N
XLogP5.33
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317717
[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126329774

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126337133) is [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC.
What is the InChIKey of [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is CBDAZKRDAUUFPO-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24Cl2N2O7S/c1-4-11-35-21-10-5-17(14-22(21)33-2)25(30)29-28-15-16-12-20(27)24(23(13-16)34-3)36-37(31,32)19-8-6-18(26)7-9-19/h5-10,12-15H,4,11H2,1-3H3,(H,29,30)/b28-15+.
What are the key properties of [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 567.45 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126337133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).